CID 135404723

Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₃NO₄S

SMILES

CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)O)C=O)C

InChI

InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3

InChIKey

NJRGQNNSIAFIJC-UHFFFAOYSA-N

Compound name

ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 291.05652 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.063796	164.1
[M+Na]+	314.045738	174.0
[M-H]-	290.049244	169.5
[M+NH4]+	309.090343	180.5
[M+K]+	330.019678	170.0
[M+H-H2O]+	274.053780	157.5
[M+HCOO]-	336.054721	181.6
[M+CH3COO]-	350.070371	197.2
[M+Na-2H]-	312.031186	162.6
[M]+	291.05597142	170.2
[M]-	291.05706858	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe